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So much to do, so little timeTrying to squeeze sense out of chemical data
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So much to do, so little time | blog.rguha.net Reviews
https://blog.rguha.net
Trying to squeeze sense out of chemical data
Metabolomics In Europe: June 2012
http://metabolomicsineu.blogspot.com/2012_06_01_archive.html
This blog provides news on the informatics side of metabolomics in Europe. It will list local and important international conferences, vacancies, and interesting publications. Wednesday, June 6, 2012. Creating a table of molecules with R. We are using the excellent rCDK. Package by Rajarshi Guha. To quickly summarize or work with chemical structures in R. One thing that always irritated me was that the view.molecule.2d(). Which can return something I can use in conjunction with rasterImage().
mcule: June 2012
http://blog.mcule.com/2012_06_01_archive.html
Thursday, June 21, 2012. Most important criteria of a chemical supplier database. I recently wrote about our software business model. And how mcule.com. We have spent many months on our molecule registration system, to filter out problematic structures retaining the highest quality compounds only. You can find more information about our registration system here. Stereochemical purity is, however, a different story. Suppliers typically send their available compounds in SDF format, but unfortunately st...
mcule: December 2012
http://blog.mcule.com/2012_12_01_archive.html
Tuesday, December 18, 2012. Docking has never been easier! This is the phrase we use when talking about our latest feature: 1-Click Docking. It might sound like a marketing phrase, but it's true. At least I'm not aware of any simpler solution for molecular docking. Here are my reasons:. 1 It is online. Desktop applications can't be simpler by definition - think about downloading, installing, running software. 1-Click Docking is online, you go to this URL. And it is immediately there, ready to use. You on...
mcule: April 2012
http://blog.mcule.com/2012_04_01_archive.html
Thursday, April 26, 2012. Some thoughts about ACS in San Diego. I attended the ACS a few times before, but this one was special. Not just because this time the meeting was held in. It was great to return to this beautiful city and meet some friends and colleagues I haven’t seen for a while), but even more importantly we announced the release of the beta version of mcule.com. Go to mcule.com. People already tested mcule.com. 2 Data quality: we have spent several months developing a rigorous registration s...
Atom Atom Mapping (AAM) and Challenges | Asad's Blog
https://chembioinfo.com/2014/03/18/aam
Man and his will to survive! Atom Atom Mapping (AAM) and Challenges. Asymp; Leave a comment. We have just released our long awaited AAM tool in the public domain…this was long over due! You can download the tool from sourceforge. This tool is based on the algorithm published in the SA Rahman et.al. (2014) Nature Methods. Paper We have successfully mapped more than 6000 KEGG. Reactions in the EC-BLAST. The key features of this tools are:. Maps reactions catalysed by enzymes. This is build on the SMSD.
Brief CV | Asad's Blog
https://chembioinfo.com/cv
Man and his will to survive! I am a Research Scientist in the Thornton group. At EMBL-EBI. My current research theme involves the investigation of small molecules and reaction mechanism. The focus of my work is to develop new algorithms and tools for understanding small molecules and their function and contribution with regards to Systems Biology. Chem-Informatics, Bioinformatics, Systems Biology, Algorithm design,. PhD (Comp. Science) at CUBIC, University of Cologne. Germany. My thesis. I Sillitoe, JM T...
ChemBLAST: Old dog new tricks | Asad's Blog
https://chembioinfo.com/2014/12/31/chemblast-old-dog-new-tricks
Man and his will to survive! ChemBLAST: Old dog new tricks. Asymp; 6 Comments. Has a rich page dedicate to the BLAST Tool. Bringing Chemistry in the BLAST. Calculate chemical fingerprints (binary:. For a given molecule for size length L. Choose the indexes in the L which are set to. For example, if bits 1, 10, 30, …. Are set as ‘. Now transform the indexes to char terminated by ‘$’ sign ( i.e 1- B$, 10- BA$, 30- DA$ …). Concatenate the patterns to form a sequence (B$BA$DA$…). I have used ECFP4. I have ch...
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So much to do, so little time
So much to do, so little time. Trying to squeeze sense out of chemical data. Call for Papers (ACS Fall Meeting 2018). The More the Merrier: Combine Drugs Together. 256th ACS National Meeting. Boston, August 19-23, 2018. The deadline for abstract submissions is March 20, 2018. All abstracts should be submitted via MAPS. If you have any questions feel free to contact Alexey or myself. March 6, 2018. Call for Papers (ACS Fall Meeting 2018). Move Away from the Lamp Post and Find Druggable Targets. Clearly, t...
RGVWEBPRO | BLOG
What Do You Really Need in a WordPress Starter Theme? August 17, 2015. I think it’s safe to say that I’m somewhat obsessed with themes that help you get your WordPress projects started quickly. Most likely because I’ve been there, staring at an empty project folder wondering where I should begin. Well, you shouldn’t have to stare at that empty folder for any project. Even when you’re starting from scratch you’re probably not really starting from scratch, right? Share on Facebook (Opens in new window).
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